(1S,3R)-N-(2-ethoxyethyl)-3-(3-fluoro-4-methylbenzenesulfonamido)cyclopentane-1-carboxamide

• ChemBase编号: 772112
• 分子式: C17H25FN2O4S
• 平均质量: 372.4548032
• 单一同位素质量: 372.15190651
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)F)N[C@H]1C[C@@H](C(=O)NCCOCC)CC1
• Canonical SMILES: CCOCCNC(=O)[C@H]1CC[C@H](C1)NS(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C17H25FN2O4S/c1-3-24-9-8-19-17(21)13-5-6-14(10-13)20-25(22,23)15-7-4-12(2)16(18)11-15/h4,7,11,13-14,20H,3,5-6,8-10H2,1-2H3,(H,19,21)/t13-,14+/m0/s1
• InChIKey: DTOSGSFNUMUQGW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(2-ethoxyethyl)-3-(3-fluoro-4-methylbenzenesulfonamido)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(2-ethoxyethyl)-3-(3-fluoro-4-methylbenzenesulfonamido)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(2-ethoxyethyl)-3-{[(3-fluoro-4-methylphenyl)sulfonyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.7630583
• LogD (pH = 7.4): 1.760723
• Log P: 1.7630882
• 摩尔折射率: 93.5343 cm^3
• 极化性: 36.714497 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.609836
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4